Chemistry-specific README template for data publications

The practice of publishing data alongside a research article, or even as a standalone publication, is becoming increasingly common in the chemistry community. While there are many chemistry-specific repositories, which allow for the storage of chemistry-specific metadata (to a different extent), most data are published in more generic repositories now. Very common repositories are Zenodo, institutional repositories and RADAR4Chem. The ability to provide chemistry-specific metadata is often limited in these repositories. In addition, we noticed that the good practice of providing a README file which describes the provenance of the data is not often used. To support researchers with these two challenges, we have created this README template, which can be completed and added to one's own data publication. We encourage researchers to adapt and reuse the content for their own purposes. Furthermore, we want to encourage them to help to improve this template by adding content, e.g. specific method sections or suggestions for improvements, to our GitHub Repository at https://github.com/NFDI4Chem/Chemistry-specific_README_template_data_publications. New versions of the template will be published in GitHub and Zenodo using the versioning features, and all changes to the template will be documented.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-09-15
DOI
https://doi.org/10.5281/zenodo.21619428
Primary Topic
Scientific Computing and Data Management
Type
article
Field-Weighted Citation Impact
0.00
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article

Chemistry-specific README template for data publications

Fabian Fink, Johannes Hunold, Johannes C. Liermann, Christian Bonatto Minella et al.
Zenodo (CERN European Organization for Nuclear Research)
Scientific Computing and Data Management
article

Chemistry-specific README template for data publications

Fabian Fink, Johannes Hunold, Johannes C. Liermann, Christian Bonatto Minella, Annett Schröter, Benjamin Golub
article en

Abstract

The practice of publishing data alongside a research article, or even as a standalone publication, is becoming increasingly common in the chemistry community. While there are many chemistry-specific repositories, which allow for the storage of chemistry-specific metadata (to a different extent), most data are published in more generic repositories now. Very common repositories are Zenodo, institutional repositories and RADAR4Chem. The ability to provide chemistry-specific metadata is often limited in these repositories. In addition, we noticed that the good practice of providing a README file which describes the provenance of the data is not often used. To support researchers with these two challenges, we have created this README template, which can be completed and added to one's own data publication. We encourage researchers to adapt and reuse the content for their own purposes. Furthermore, we want to encourage them to help to improve this template by adding content, e.g. specific method sections or suggestions for improvements, to our GitHub Repository at https://github.com/NFDI4Chem/Chemistry-specific_README_template_data_publications. New versions of the template will be published in GitHub and Zenodo using the versioning features, and all changes to the template will be documented.

Zenodo (CERN European Organization for Nuclear Research)
FIZ Karlsruhe – Leibniz Institute for Information Infrastructure (DE), Save the Elephants (KE), Johannes Gutenberg University Mainz (DE), Technische Informationsbibliothek (TIB) (DE), Friedrich Schiller University Jena (DE), RWTH Aachen University (DE)
Openalex Percentile: Top 3%
Scientific Computing and Data Management
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